[SOLVED] Error while merging the GKK files..

Phonons, DFPT, electron-phonon, electric-field response, mechanical response…

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sanjay
Posts: 2
Joined: Thu Apr 01, 2010 2:36 am

[SOLVED] Error while merging the GKK files..

Post by sanjay » Wed Apr 21, 2010 4:53 pm

Dear Abinit user i am trying to calculate electron-phonon coefficient
bu while i am merging the GKK file i got the following error...


Name of the output file
Integer flag: 0 --> binary output, 1 --> ascii formatted output
Name of the groud state wavefunction file WF
Number of 1WF, of GKK files, and number of 1WF files in all the GKK files
Names of the 1WF files...
Names of the GKK files...

Enter name of output file:
Output = MRGKKo_GKK.bin
Ground State file = NbCo_DS1_WFK
Number of 1WF files = 1
Number of GKK files = 18
Total Number of 1WF in GKK = 18

normal input for GS file
header echoed to output file
normal input for 1WF file
mrggkk: ERROR-
opening file: # as old

leave_new : decision taken to exit ...

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
Version : 6.0.1
Build target : x86_64_linux_gnu4.4
Build date : 20100223

=== Compiler Suite ===
C compiler : gnu4.4
CFLAGS : -g -O2
C++ compiler : gnu4.4
CXXFLAGS : -g -O2
Fortran compiler : gnu4.4




my input file is as below..

MRGKKo_GKK.bin # Name of output file
0 # binary (0) or ascii (1) output
NbCo_DS1_WFK # GS wavefunction file
0 18 18 # number of 1WF files, of GKK files, and of perturbations in the GKK files
# names of the 1WF then the (eventual) GKK files
NbCo_DS2_GKK1
NbCo_DS2_GKK2
NbCo_DS2_GKK3
NbCo_DS2_GKK4
NbCo_DS2_GKK5
NbCo_DS2_GKK6
NbCo_DS3_GKK1
NbCo_DS3_GKK2
NbCo_DS3_GKK3
NbCo_DS3_GKK4
NbCo_DS3_GKK5
NbCo_DS3_GKK6
NbCo_DS4_GKK1
NbCo_DS4_GKK2
NbCo_DS4_GKK3
NbCo_DS4_GKK4
NbCo_DS4_GKK5
NbCo_DS4_GKK6






I am hoping for positive reply...
and waiting eagerly...

Sanjay Gupta

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: Error while merging the GKK files..

Post by mverstra » Tue May 04, 2010 1:42 am

You have added a spurious comment line. Remove the line starting with #

Matthieu
Matthieu Verstraete
University of Liege, Belgium

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